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DOE OSTI2020

Materials Data on Er5(MoO6)2 by Materials Project

Er5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one ErO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Er–O bond distances ranging from 2.28–2.39 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–O bond distances ranging from 2.29–2.45 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.26 Å) and four longer (2.34 Å) Er–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OEr3Mo tetrahedra. In the second O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Er3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Er3+ and two equivalent Mo+4.50+ atoms.

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Materials Data on ErSi by Materials Project

ErSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Er–Si bond distances ranging from 2.92–3.12 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Er and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å.

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Materials Data on Ho3Er by Materials Project

ErHo3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ho atoms to form ErHo12 cuboctahedra that share corners with six equivalent ErHo12 cuboctahedra, corners with twelve equivalent HoHo8Er4 cuboctahedra, edges with eighteen equivalent HoHo8Er4 cuboctahedra, faces with eight equivalent ErHo12 cuboctahedra, and faces with twelve equivalent HoHo8Er4 cuboctahedra. There are six shorter (3.49 Å) and six longer (3.59 Å) Er–Ho bond lengths. Ho is bonded to four equivalent Er and eight equivalent Ho atoms to form HoHo8Er4 cuboctahedra that share corners with four equivalent ErHo12 cuboctahedra, corners with fourteen equivalent HoHo8Er4 cuboctahedra, edges with six equivalent ErHo12 cuboctahedra, edges with twelve equivalent HoHo8Er4 cuboctahedra, faces with four equivalent ErHo12 cuboctahedra, and faces with sixteen equivalent HoHo8Er4 cuboctahedra. There are four shorter (3.49 Å) and four longer (3.59 Å) Ho–Ho bond lengths.

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Materials Data on SrErO3 by Materials Project

SrErO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent ErO6 octahedra. All Sr–O bond lengths are 3.07 Å. Er is bonded to six equivalent O atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.17 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Er atoms.

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Materials Data on ErTmMg2 by Materials Project

Mg2TmEr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Er atoms. All Mg–Tm bond lengths are 3.25 Å. All Mg–Er bond lengths are 3.25 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Er is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

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Materials Data on TbErIr2 by Materials Project

ErTbIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Er–Ir bond lengths are 2.96 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tb–Ir bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Tb atoms.

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Materials Data on Er3ScS6 by Materials Project

Er3ScS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Er–S bond distances ranging from 2.64–2.75 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Er–S bond distances ranging from 2.65–2.95 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Er–S bond distances ranging from 2.66–2.74 Å. Sc3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sc–S bond distances ranging from 2.68–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Sc3+ atoms to form distorted SEr3Sc2 square pyramids that share corners with two equivalent SEr3Sc tetrahedra, corners with two equivalent SEr3Sc2 trigonal bipyramids, corners with three equivalent SEr4 trigonal pyramids, edges with four equivalent SEr3Sc2 square pyramids, edges with three equivalent SEr3Sc tetrahedra, and an edgeedge with one SEr3Sc2 trigonal bipyramid. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent SEr3Sc2 square pyramids, corners with two equivalent SEr3Sc tetrahedra, corners with four equivalent SEr3Sc2 trigonal bipyramids, corners with two equivalent SEr4 trigonal pyramids, an edgeedge with one SEr3Sc2 trigonal bipyramid, and edges with two equivalent SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent Sc3+ atoms to form distorted SEr3Sc2 trigonal bipyramids that share corners with two equivalent SEr3Sc2 square pyramids, corners with three equivalent SEr3Sc tetrahedra, corners with four equivalent SEr4 trigonal pyramids, an edgeedge with one SEr3Sc2 square pyramid, edges with two equivalent SEr3Sc2 trigonal bipyramids, and an edgeedge with one SEr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three equivalent Sc3+ atoms. In the sixth S2- site, S2- is bonded to three Er3+ and one Sc3+ atom to form distorted SEr3Sc tetrahedra that share corners with two equivalent SEr3Sc2 square pyramids, corners with two equivalent SEr3Sc tetrahedra, corners with three equivalent SEr3Sc2 trigonal bipyramids, corners with two equivalent SEr4 trigonal pyramids, and edges with three equivalent SEr3Sc2 square pyramids.

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Materials Data on ErTmCu2 by Materials Project

TmErCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Tm–Cu bond lengths are 2.95 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Er–Cu bond lengths are 2.95 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Er atoms.

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Materials Data on Er4ThCN4 by Materials Project

ThEr4CN4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form ThC4N2 octahedra that share corners with two equivalent ErN6 octahedra, corners with four equivalent ThC4N2 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight equivalent ErCN5 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.48 Å. Both Th–N bond lengths are 2.58 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C4- and five N3- atoms to form ErCN5 octahedra that share corners with six ErCN5 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight ErCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Er–C bond length is 2.65 Å. There are one shorter (2.35 Å) and four longer (2.48 Å) Er–N bond lengths. In the second Er3+ site, Er3+ is bonded to six N3- atoms to form ErN6 octahedra that share a cornercorner with one ThC4N2 octahedra, corners with five ErCN5 octahedra, and edges with twelve ErCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–N bond distances ranging from 2.40–2.48 Å. C4- is bonded to four equivalent Th4+ and two equivalent Er3+ atoms to form CEr2Th4 octahedra that share corners with two equivalent NEr6 octahedra, corners with four equivalent CEr2Th4 octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight equivalent NEr5Th octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Th4+ and five Er3+ atoms to form NEr5Th octahedra that share corners with six NEr5Th octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight NEr5Th octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to six Er3+ atoms to form NEr6 octahedra that share a cornercorner with one CEr2Th4 octahedra, corners with five NEr5Th octahedra, and edges with twelve NEr5Th octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on HoErIr2 by Materials Project

ErHoIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Er–Ir bond lengths are 2.95 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ho–Ir bond lengths are 2.95 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ho atoms.

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Materials Data on ErVO2 by Materials Project

ErVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er is bonded to six equivalent O atoms to form edge-sharing ErO6 octahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Er–O bond lengths. V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.20 Å. O is bonded to three equivalent Er and two equivalent V atoms to form a mixture of distorted corner and edge-sharing OEr3V2 trigonal bipyramids.

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Materials Data on ErGa3 by Materials Project

ErGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ga atoms to form a mixture of face and corner-sharing ErGa12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.11 Å) Er–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to four equivalent Er and six equivalent Ga atoms. There are two shorter (2.81 Å) and four longer (2.82 Å) Ga–Ga bond lengths.

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Materials Data on Ba3Er by Materials Project

Ba3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Er atoms to form distorted BaBa8Er4 cuboctahedra that share corners with four equivalent ErBa12 cuboctahedra, corners with fourteen equivalent BaBa8Er4 cuboctahedra, edges with six equivalent ErBa12 cuboctahedra, edges with twelve equivalent BaBa8Er4 cuboctahedra, faces with four equivalent ErBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Er4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.07–4.35 Å. There are two shorter (4.10 Å) and two longer (4.21 Å) Ba–Er bond lengths. Er is bonded to twelve equivalent Ba atoms to form ErBa12 cuboctahedra that share corners with six equivalent ErBa12 cuboctahedra, corners with twelve equivalent BaBa8Er4 cuboctahedra, edges with eighteen equivalent BaBa8Er4 cuboctahedra, faces with eight equivalent ErBa12 cuboctahedra, and faces with twelve equivalent BaBa8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Er3ScS6 by Materials Project

Er3ScS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one ErS6 octahedra, corners with two equivalent ScS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Er–S bond distances ranging from 2.67–2.87 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.79–2.97 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ScS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Er–S bond distances ranging from 2.63–2.74 Å. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sc–S bond distances ranging from 2.55–2.68 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Er3+ and one Sc3+ atom. In the second S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with two equivalent SEr2Sc3 square pyramids, corners with four SEr4 trigonal pyramids, an edgeedge with one SEr2Sc3 square pyramid, edges with two equivalent SEr5 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share a cornercorner with one SEr5 trigonal bipyramid, corners with five SEr4 trigonal pyramids, edges with two equivalent SEr5 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded to two Er3+ and two equivalent Sc3+ atoms to form distorted SEr2Sc2 trigonal pyramids that share corners with two equivalent SEr2Sc3 square pyramids, corners with three equivalent SEr5 trigonal bipyramids, corners with five SEr4 trigonal pyramids, and edges with three equivalent SEr2Sc3 square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Sc3+ atoms to form distorted SEr2Sc3 square pyramids that share corners with two equivalent SEr5 trigonal bipyramids, corners with two equivalent SEr2Sc2 trigonal pyramids, edges with four equivalent SEr2Sc3 square pyramids, an edgeedge with one SEr5 trigonal bipyramid, and edges with three equivalent SEr2Sc2 trigonal pyramids.

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Materials Data on ErAg3 by Materials Project

Ag3Er is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ag atoms to form ErAg12 cuboctahedra that share corners with six equivalent ErAg12 cuboctahedra, corners with twelve equivalent AgEr4Ag8 cuboctahedra, edges with eighteen equivalent AgEr4Ag8 cuboctahedra, faces with eight equivalent ErAg12 cuboctahedra, and faces with twelve equivalent AgEr4Ag8 cuboctahedra. All Er–Ag bond lengths are 3.10 Å. Ag is bonded to four equivalent Er and eight equivalent Ag atoms to form distorted AgEr4Ag8 cuboctahedra that share corners with four equivalent ErAg12 cuboctahedra, corners with fourteen equivalent AgEr4Ag8 cuboctahedra, edges with six equivalent ErAg12 cuboctahedra, edges with twelve equivalent AgEr4Ag8 cuboctahedra, faces with four equivalent ErAg12 cuboctahedra, and faces with sixteen equivalent AgEr4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.99–3.20 Å.

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Materials Data on ErGa6 by Materials Project

ErGa2(Ga)4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two ErGa2 clusters and two Ga clusters. In each ErGa2 cluster, Er is bonded in a linear geometry to two equivalent Ga atoms. Both Er–Ga bond lengths are 2.82 Å. Ga is bonded in a single-bond geometry to one Er atom. In each Ga cluster, Ga is bonded in an L-shaped geometry to two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.58 Å.

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Materials Data on DyErTl2 by Materials Project

ErDyTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.29 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.29 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.

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Materials Data on Er4Co by Materials Project

Er4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Co clusters. Er is bonded in a single-bond geometry to one Co atom. The Er–Co bond length is 2.46 Å. Co is bonded in a tetrahedral geometry to four equivalent Er atoms.

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